ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate

C18H30N2O5S — CID 69082487

IUPACethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)CC(NS(=O)C(C)(C)C)c1c(OC)ccnc1OC
InChIInChI=1S/C18H30N2O5S/c1-8-25-17(21)12(2)11-13(20-26(22)18(3,4)5)15-14(23-6)9-10-19-16(15)24-7/h9-10,12-13,20H,8,11H2,1-7H3
InChIKeyOIZJUKOSHGIKPO-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.78
Rot. Bonds9

About ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate

ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate (PubChem CID 69082487) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate
PubChem CID69082487
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Nameethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)CC(NS(=O)C(C)(C)C)c1c(OC)ccnc1OC
InChIInChI=1S/C18H30N2O5S/c1-8-25-17(21)12(2)11-13(20-26(22)18(3,4)5)15-14(23-6)9-10-19-16(15)24-7/h9-10,12-13,20H,8,11H2,1-7H3
InChIKeyOIZJUKOSHGIKPO-UHFFFAOYSA-N
XLogP2.78
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2,3,4-trimethoxyphenyl)acetate
CID 56839274
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl 4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 69085588
ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 129395371
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
4-[(1S)-1-(tert-butylsulfinylamino)propyl]pyridine-2-carboxamide
CID 59278114
ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate
CID 56655942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate?
The IUPAC name of ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate (CID 69082487) is ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate?
The canonical SMILES for ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate is CCOC(=O)C(C)CC(NS(=O)C(C)(C)C)c1c(OC)ccnc1OC.
What is the InChIKey of ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate?
The InChIKey is OIZJUKOSHGIKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-8-25-17(21)12(2)11-13(20-26(22)18(3,4)5)15-14(23-6)9-10-19-16(15)24-7/h9-10,12-13,20H,8,11H2,1-7H3.
What are the key properties of ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate?
ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate has a molecular weight of 386.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate is sourced from PubChem (CID 69082487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).